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  <td class='title'><h1>TheoDORE</h1>
  <h4>A package for Theoretical Density, Orbital Relaxation and Exciton analysis</h4>
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    <li><a class="menu" href="index.html">Home</a></li>
    <li><a class="menu" href="cap.html">Capabilitites</a></li>
    <li><a class="menu" href="docs/contents.html" target="_blank">Documentation</a></li>
    <li><a class="menu" href="download.html">Download</a></li>
    <li><a class="menu" href="literature.html">Further reading</a></li>
    <li><a class="menu" href="contact.html">Contact</a></li>
    <li><a class="menu" href="libwfa.html">The libwfa library</a></li>

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<h2>Capabilities</h2>
<h3>Wavefunction analysis</h3>
<p>Analysis of state density matrices
<ul>
<li>Population analysis</li>
<li>Attachment/detachment densities and natural difference orbitals</li>
</ul>
</p>

<p>Analysis of transition density matrices
<ul>
<li>Charge transfer numbers - <i>electron-hole</i> correlation plots</li>
<li>Natural transition orbitals</li>
<li>Exciton size</li>
</ul>
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<h3>Interfaces</h3>
<p class="narrow">TheoDORE is interfaced to a number of quantum chemical programs providing a wide range of computational methods:
<ul>
<li><a href="http://www.q-chem.com/">Q-Chem</a>: ADC, TDDFT</li>
<li><a href="http://www.univie.ac.at/columbus/">Columbus</a>: MR-CI, MCSCF</li>
<li><a href="http://www.molcas.org/">Molcas</a>: RASSCF, CASPT2</li>
<li><a href="http://www.turbomole.com/">Turbomole</a>: CC2, ADC(2), TDDFT</li>
<li><a href="http://www.petachem.com/">Terachem</a>: TDDFT</li>
<li>Natural orbitals in <a href="http://www.cmbi.ru.nl/molden/molden_format.html">Molden format</a> (generated by any program)</li>
<li>ORCA, Gaussian, GAMESS, ADF: TDDFT (starting in version 1.1, parsed with the external
<a href="http://cclib.github.io/">cclib library</a>)</li>
</ul>

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<h3>Graphical output</h3>
<p>Internal plotting utilities:
<ul>
<li><i>Electron-hole</i> correlation plots</li>
<li>Property graphs</li>
</ul></p>

<p>Interfaces to external graphics programs:
<ul>
<li>Orbital export in <a href="http://www.cmbi.ru.nl/molden/">Molden</a> format</li>
<li>Compact export of orbitals as <a href="http://jmol.sourceforge.net/">Jmol</a> script</li>
</ul></p>

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